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ASINEX-ZINC02165604

 MMsINC code: MMs00264390
Type: Ionized
Formula: C14H9O3S-
SMILES:   S(=O)(=O)([O-])c1cc2c(cc1)cc1c(c2)cccc1
InChI:   InChI=1/C14H10O3S/c15-18(16,17)14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,(H,15,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -5.26223  SlogP: 2.8971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108492  Sterimol/B1: 2.67291  Sterimol/B2: 3.21929  Sterimol/B3: 4.0141
  Sterimol/B4: 4.49097  Sterimol/L: 14.1069 
 
 Surface and Volume Properties
  Accessible surface: 444.124  Positive charged surface: 158.395  Negative charged surface: 263.586  Volume: 224.375
  Hydrophobic surface: 330.222  Hydrophilic surface: 113.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00264389
ASINEX-ZINC02165604